5-(2-Ethyl)hexanamido(S/R)-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid

ID: ALA4566262

Chembl Id: CHEMBL4566262

PubChem CID: 154607954

Max Phase: Preclinical

Molecular Formula: C17H29NO8

Molecular Weight: 375.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC(CC)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O

Standard InChI:  InChI=1S/C17H29NO8/c1-3-5-6-9(4-2)16(23)18-13-10(20)7-12(17(24)25)26-15(13)14(22)11(21)8-19/h7,9-11,13-15,19-22H,3-6,8H2,1-2H3,(H,18,23)(H,24,25)/t9?,10-,11+,13+,14+,15+/m0/s1

Standard InChI Key:  WGYGDLSGDNOTOG-WIIOAANXSA-N

Alternative Forms

1. Parent:

   

   ALA4566262

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 375.42

Molecular Weight (Monoisotopic): 375.1893

AlogP: -0.87

#Rotatable Bonds: 10

Polar Surface Area: 156.55

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.25

CX Basic pKa:

CX LogP: -0.67

CX LogD: -4.10

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.29

Np Likeness Score: 1.15

References

1.  (2018)  Methods of preventing or treating atherosclerosis with inhibitors of specific isoenzymes of human neuraminidase, 

Source

Source(1):

• Patent Bioactivity Data